Molecule

ID:86138

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c10-9-4-6-1-2-7-8(3-6)12-5-11-7/h1-4,10H,5H2
InChIKey
VDAJDWUTRXNYMU-UHFFFAOYSA-N
Canonic Smiles
O/N=C/c1ccc2c(c1)OCO2
Isomeric Smiles
N(=C\c1cc2c(cc1)OCO2)/O
Calculated Properties
JChem
Acid pKa
7.844216
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3163774
LogD (pH = 7.4)
1.1856744
Log P
1.3184614
Molar Refractivity
42.2306
Polarizability
16.078257
Polar Surface Area
51.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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